BioLiP

PDB

BioLiP

PDB CCD ID:

B75

Number of entries in BioLiP:

Chemical formula:

C24 H23 N O9 P2 S

InChI:

InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)

InChIKey:

MZVWVRVNMXTDAK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3ccc4ccccc4c3)c2)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04	O=S(=O)(Nc1cc(ccc1)c2cccc(c2)CC(O)(P(=O)(O)O)P(=O)(O)O)c4cc3ccccc3cc4
OpenEye OEToolkits 1.5.0	c1ccc2cc(ccc2c1)S(=O)(=O)Nc3cccc(c3)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O

Name:

1-HYDROXY-2-[3'-(NAPHTHALENE-2-SULFONYLAMINO)-BIPHENYL-3-YL]ETHYLIDENE-1,1-BISPHOSPHONIC ACID;
(1-HYDROXY-2-{3'-[(2-NAPHTHYLSULFONYL)AMINO]BIPHENYL-3-YL}ETHANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

ChEMBL:

CHEMBL259026

ZINC:

ZINC000016051961

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).